Information card for entry 1565809

Structure parameters

• Formula: C44 H39 Cl Ir N O4 P2
• Calculated formula: C44 H39 Cl Ir N O4 P2
• SMILES: [Ir]12(Cl)(C(=O)c3ccccc3[P]1(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1[P]2(c1ccccc1)c1ccccc1)[NH2]Cc1ccco1.CO
• Title of publication: Acyl(furfurylamine)iridium(III) complexes from irida-β-diketones. Characterisation and catalytic activity in amine-borane hydrolysis
• Authors of publication: Bustos, Itxaso; Seco, Jose M.; Rodríguez-Diéguez, Antonio; Garralda, María A.; Mendicute-Fierro, Claudio
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119165
• a: 10.431 ± 0.0012 Å
• b: 10.583 ± 0.0017 Å
• c: 18.558 ± 0.002 Å
• α: 93.039 ± 0.004°
• β: 104.688 ± 0.004°
• γ: 105.298 ± 0.004°
• Cell volume: 1895.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No